Principal Investigator


With a Physical Chemistry background from Nankai University in China, Shuxia Tao started her PhD in 2007 at Department of Chemical Engineering and Chemistry, TU/e, the Netherlands. There she learnt Computational Materials Science and obtained her PhD in 2011 with a thesis on metal hydrides for battery applications. After a short career break to care for her children, she worked as post-doctoral researcher at NWO physics institute NIKHEF for materials design for photodetectors from 2013 to 2016.

With two prestigious personal grants, Computational Science for Energy Research tenure track (2016) and NWO START-UP (2019), she currently leads the Computational Materials Physics Group with a focus on perovskite solar cells at Materials Simulation & Modelling, Department of Applied Physics, TU/e.

Publications: # equal contribution, * corresponding author


  1. J. Jiang, J. M. Vicent-Luna, S. Tao*, The Role of Solvents in the Formation of Methylammonium Lead Triiodide Perovskite, Journal of Energy Chemistry, 68, 393(2022).
  2. S. Apergi, C. Koch, G. Brocks, S. Olthof*, S. Tao*, Decomposition of organic perovskite precursors on MoO3: role of halogen and surface defects, ACS Applied Materials & Interfaces, (2022).
  3. H. Xue, G. Brocks, S Tao*, Intrinsic defects in primary halide perovskites: A first-principles study of the thermodynamic trends, arXiv:2112.15251 (2022).
  4. X. Wang, T. Bai, B. Yang, R. Zhang, D. Zheng, J. Jiang, S. Tao, F. Liu, K. L. Han, Germanium Halides Serving as Ideal Precursors: Designing a More Effective and Less Toxic Route to High-Optoelectronic-Quality Metal Halide Perovskite Nanocrystals, Nano Letters, 22, 2, 636–643 (2022).
  5. H. Zhang, J. M. Vicent-Luna, S. Tao, S. Calero, R. J. Riobóo, M. L. Ferrer, F. del Monte, M. C. G. Gutiérrez, Transitioning from Ionic Liquids to Deep Eutectic Solvents, Sustainable Chemistry & Engineering,  10, 3, 1232–1245 (2022).


  1. S. Raaijmakers, M. Pols, J. M. Vicent-Luna*, S. Tao*, A Reparameterized Density Functional Tight-Binding Method for Engineering phase-stable CsPbX3 Perovskites, arXiv:2110.15827, 2021.
  2. M. Pols, J.M. Vicent-Luna, I. Filot, A.C.T. van Duin, S. Tao*, Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study, J. Phys. Chem. Lett. 12, 5519(2021).
  3. J.M. Vicent-Luna, S. Apergi, S. Tao*, Efficient Computation of Structural and Electronic Properties of Halide Perovskites Using Density Functional Tight Binding: GFN1-xTB Method, J. Chem. Inf. Model. (2021).
  4. H. Xue, G. Brocks, S Tao*, Comparison of different functionals for density functional theory calculations of defects in metal halide perovskites, Physical Review Materials 5 (12), 125408 (2021).
  5. C. Onwudinanti, M. Pols, G. Brocks, V. Koelman, A.C T. van Duin, T. Morgan, S. Tao*, A ReaxFF molecular dynamics study of hydrogen diffusion in ruthenium — the role of grain boundaries, arXiv:2110.00440, 2021.
  6. Z. Guo, Y. Zhang, B. Wang, H. Xue, L. Song, S. Tao, Z. Liu, . Zhou, et al. Promoting Energy Transfer via Manipulation of Crystallization Kinetics of Quasi-2D Perovskites for Efficient Green Light-Emitting Diodes, Advanced Materials (2021).
  7. A. Caiazzo, K. Datta, J. Jiang, M. C. Gélvez-Rueda, J. Li, R. Ollearo, J. M. Vicent-Luna, S. Tao, F. C. Grozema, M. M. Wienk,R. A. J. Janssen, Effect of Co-Solvents on the Crystallization and Phase Distribution of Mixed-Dimensional Perovskites, Effect of Co‐Solvents on the Crystallization and Phase Distribution of Mixed‐Dimensional Perovskites, Advanced Energy Materials, (2021).
  8. J. Zhang, R. Li, S. Apergi; G. Brocks; Y. Zhao; S. Tao*, X. Zhang*, et al. Multifunctional molecule engineered SnO2 for perovskite solar cells with high efficiency and reduced lead leakage, Solar RRL(2021).
  9. K. Datta, B. T. van Gorkom, Z. Chen, S. Tao, P. A. Bobbert, M. M. Wienk, R. A. J. Janssen, et al. The Effect of Light-Induced Halide Segregation on the performence of Mixed-Halide Perovskite Solar Cells, ACS Appl. Energy Mater. 2021.
  10. Y. H. Robin Chang, J. Jiang, H. ye. Khong, I. Saad, S. S. Chai, M. M. Mahat, S. Tao, Stretchable AgX (X = Se, Te) for Efficient Thermoelectrics and Photovoltaics, ACS Applied Materials & Interfaces, 13, 25121 (2021).
  11. Z. Chen, G. Brocks, S. Tao*, P. A. Bobbert*, Unified theory for light-induced halide segregation in mixed halide perovskites, Nature Communications, 12, 2687(2021).
  12. H. Xie, Z. Wang, Z. Chen, M. Pols, S. Stranks, S. Tao, M. Grätzel, A. Hagfeldt, M. L. Cantu, et al. Phosphonates immobilize ions under non-equilibrium conditions in highly stable halide perovskite solar cells, Joule, 5, 1246(2021).
  13. F. Liu, J. Jiang, T. Toyoda, M. K. Kamarudin, S. Hayase, R. Wang, S. Tao*, Q. Shen*, K. Jan*, Ultra-Halide-Rich Synthesis of Stable Pure Tin-Based Halide Perovskite Quantum Dots: Implications for Photovoltaics, ACS Applied Nano Materials, 4, 3958(2021).
  14. J. Jiang, F. Liu, Q. Shen*, S. Tao*, The Role of Sodium in Stabilizing Tin-Lead (Sn-Pb) Alloyed Perovskite Quantum Dots, J. Mater. Chem. A. 9, 12087(2021).
  15. C. Onwudinanti, G. Brocks, V. Koelman, T. Morgan, S. Tao*, Tin deposition on ruthenium and its influence on blistering in multi-layer mirrors, Physical Chemistry Chemical Physics, 23, 13878(2021).
  16. M. He, C. Onwudinanti, Y. Zheng, Y. Zheng, X. Wu, Z. Zhang*, S. Tao*, Ab initio study of metal carbide hydrides in 2.25Cr1Mo0.25V steel, Physical Chemistry Chemical Physics, 23, 5199(2021).
  17. Y. Guo, S. Apergi, N. Li, M. Chen, C. Yin, Z. Yuan, F. Gao, F. Xie, G. Brocks, S. Tao*, N. Zhao*, Phenylalkylammonium passivation enables perovskite light emitting diodes with record high-radiance operational lifetime: the chain length matters, Nature Communications, 12:644(2021).
  18. Q. Li, Z. Chen, I. Tranca, S. Gaastra-Nedea, D. Smeulders and S. Tao*, Compositional effect on water adsorption on metal halide perovskites, Applied Surface Science, 538, 148058(2021).
  19. Y. Song, N. Wang, M. M. Fadlallah, S. Tao*, Y. Yang*, Z. L. Wang*, Direct-current nanogenerator based on nanoscale contact electrification on ZnO nanowire array, Nano Energy, 79, 105406(2021).


  1. J. Jiang, F. Liu, I. Tranca, Q. Shen, S. Tao*, Atomistic and electronic origin of phase instability of metal halide perovskites, ACS Appl. Energy Mater.  3, 12, 11548–11558 (2020).
  2. M. Qin, H. Xue, H. Zhang, G. Brocks, S. Tao*, X. Lu* et al. Precise control of perovskite crystallization kinetics via sequential A-site doping, Advanced Materials, 2004630 (2020).
  3. S. Apergi, G. Brocks, S. Tao*,  Tuning the Electronic Levels of NiO with Alkali Halides Surface Modiers for Perovskite Solar Cells, Physical Review Materials, 4, 085403 (2020).
  4. J. Cao, J. Jiang, N. Li, Y. Dong, Y. Jia, S. Tao*, Ni Zhao*, Alkali-Cation-Enhanced Benzylammonium Passivation for Efficient and Stable Perovskite Solar Cells Fabricated Through Sequential Deposition, J. Mater. Chem. A, 8, 19357-19366 (2020).
  5. H. Sudrajat, M. Fadlallah, S. Tao, M. Kitta, N. Ichikuni, H. Onishi, Dopant site in indium-doped SrTiO3 photocatalysts, Physical Chemistry Chemical Physics, 22, 19178-19187 (2020).
  6. N. Li, Y.  Luo, Z Chen, G. Brocks,Q. Chen, S. Tao*, D. P. Fenning*, H. Zhou* et al. Microscopic Degradation in Formamidinium-Cesium Lead Iodide Perovskite Solar Cells under Operational Stressors, Joule, 4, 1743 (2020).  (Qpen Access)
  7. Y. Sun, Y. Yin, M. Pols, G. Brocks, X. Wang, L. Wang, J. Wang, S. Tao, W. Huang et al, Engineering the phases and heterostrcutures of ultrathin hybrid perovskite nanosheets, Advanced Materials, 32, 2002392 (2020).
  8. S. R. G. Balestra,  J. M. Vicent-Luna,   S. Calero,   S. Tao*,  J. A. Anta*, Efficient Modelling of Ion Structure and Dynamics in Inorganic Metal Halide Perovskites. J. Mater. Chem. A 8, 11824-11836 (2020).
  9. C. Onwudinanti, G. Brocks, V. Koelman, T. Morgan, S. Tao*, Hydrogen diffusion out of ruthenium — an ab-initio study of the role of adsorbates, Physical Chemistry Chemical Physics, 22, 7935 (2020) (Open Access).
  10. N. Li, L. Song, Y. Jia, Y. Dong, F. Xie, L. Wang, S. Tao*, N. Zhao*, Self-blocked ion migration in binary-alkali-cation perovskite light-emitting diodes, Advanced Materials, 1907786 (2020). (Open Access)
  11. F. Liu, J. Jiang, Y. Zhang, C. Ding, T. Toyoda, S. Hayase, R. Wang, S. Tao*, Q. Shen*, Near‐Infrared Emission from Tin–Lead (Sn–Pb) Alloyed Perovskite Quantum Dots by Sodium Doping, Angewandte Chemie International Edition, 10. 1002 (2020).


  1. Y. Zhou, H. Xue, Y. H. Jia, G. Brocks, S. Tao*, Ni Zhao*, Enhanced incorporation of Guanidium in Formamidinium-based perovskites for efficient and stable photovoltaics: the role of Cs and Br, Advanced Functional Materials, 1905739 (2019).
  2. X. Jia, C. Zuo, S. Tao, L, Ding et al, CsPb(IxBr1-x)3 solar cells, Science Bulletin, 64, 1532-1539 (2019). (Open Access)
  3. S. Tao* , I. Schmidt, G. Brocks, J. Jiang, I. Tranca, K. Meerholz, S. Olthof*, Absolute energy level positions in tin and lead based halide perovskites, Nature Communications, 10, 2560 (2019). (Open Access)
  4. N. Li #, S. Tao#, Y. Chen, X. Niu, C. Onwudinanti, G. Brocks, Q. Chen, H. Zhou et al, Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells, Nature Energy, 4, 408–415 (2019).
  5. X. Cao, X. Zhang*, R Sinha, S. Tao*, A. Bieberle-Hutter*. The importance of charge redistribution during electrochemical reactions: a density functional theory study of silver orthophosphate (Ag3PO4). Phys. Chem. Chem. Phys. 2019, 21, 9531-9537.
  6. C. Onwudinanti, I. Tranca, T. Morgan, S. Tao*, Tin, The Enabler—Hydrogen Diffusion into Ruthenium, Nanomaterials 2019, 9(1), 129 (Open Access).
  7. F. Liu, C. Ding, J. Jiang, S. Tao, Q. Shen et al, GeI2 Additive for High Optoelectronic Quality CsPbI3 Quantum Dots and Their Application in Photovoltaic Devices. Chemistry of Materials, 2019, 31, 3, 798-807.


  1. J. Cao#, S. Tao#, P. A. Bobbert, C. P. Wong, N. Zhao, Interstitial Occupancy by Extrinsic Alkali Cations in Perovskites and Its Impact on Ion Migration, 2018, Advanced Materials, 30, 1707350 (2018). 
  2. D. Bartesaghi, A Ray,  J. Jiang, R. K. M. Bouwer, S. Tao, T. J. Savenije, Partially replacing Pb by Mn in hybrid metal halide perovskites: Structural and electronic properties, APL Materials, 6, 121106 (2018) (Open Access).
  3. H. H. Fang, J. Yang, S. Tao, S. Adjokatse, G. R. Blake, J. Even, M. A. Loi, Kinetics of degradation in layered perovskite crystals under resonant excitation and their encapsulation for improved photostability, Advanced Functional Materials, 28, 1800305 (2018).
  4. J. Jiang, C. Onwudinanti,R. A. Hatton, P. A. Bobbert, S. Tao*, Stabilizing lead-free all-inorganic tin halide perovskites by ion exchange, The Journal of Physical Chemistry C 122 (31), 17660-17667 (2018) (Open Access).
  5. K. P. Marshall, S. Tao, D. S. Cook, J. L. Hughes, S. Varagnolo, M. Walker, R. I. Walton and R. A. Hatton, RbxCs1-xSnI3 light harvesting semiconductors for perovskite photovoltaics, RSC Materials Chemistry Frontiers, 2, 1515-1522 (2018).
  6. M Monti, S. Tao, M Staniforth, A Crocker, E Griffin, A Wijesekara, R. A. Hatton, J. L. Hughes, Efficient intraband hot carrier relaxation in the perovskite semiconductor Cs1-xRbxSnI3 mediated by strong electron-phonon coupling, The Journal of Physical Chemistry C, 122, 20669-20675(2018).
  7. T. A. Hamed, other Multisolar COST action members and S. Tao, Multiscale in modelling and validation for solar photovoltaics, EPJ Photovoltaics, 9, 10 (2018) (Open Access).


  1. S. Tao*, X. Cao, P. A. Bobbert, Accurate and efficient band gap predictions of metal halide perovskites using DFT-1/2 methods: GW accuracy with DFT expense, Scientific Reports. 7, 14386 (2017) (Open Access).

For full list of publications including those published during Postdoc and PhD and Master periods on other topics including photo-detectors, batteries and catalysis, please visit my Google Scholar.